232459
  -OEChem-10261508553D

 26 26  0     0  0  0  0  0  0999 V2000
   -3.1014   -1.8428    0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421    0.9058    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9080    0.0116   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    0.3269    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5369    1.1067    1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    2.3073   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    0.0526    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    0.1123   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459   -1.3908   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -0.4721    1.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -0.4126   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248   -0.7047    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944   -0.0817   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100    0.4597   -0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    1.5141    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    0.1673    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    1.8185    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    2.9708   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    2.2668   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928    2.7821   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    0.2135    2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    0.3339   -2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362   -2.0137   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -0.6998    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019   -0.5933   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -1.1131    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
232459

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
8
3
6
2
11
4
9
10
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 -0.15
12 -0.15
2 0.14
21 0.15
22 0.15
23 0.06
24 0.15
25 0.15
26 0.15
3 0.06
4 -0.14
7 -0.15
8 -0.15
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 5 6 hydrophobe
6 4 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00038C0B00000001

> <PUBCHEM_MMFF94_ENERGY>
39.0305

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17040343619720882109
11471102 22 16630520730928543434
12423570 1 14278001438438544981
12716758 59 18053940654374136476
12932764 1 18262527970535313920
13380537 58 18049715218282904372
14128692 85 17822564005691378479
15852999 172 17910656684056213365
15906896 17 17678465156177785209
16945 1 18264483992656510652
17844478 74 17418375804880321354
20361792 2 18335983185459562959
20645477 70 17688021338432428055
20653085 51 12540692609146217919
20711985 344 18340196398042482061
21061003 4 16917348134564417818
21930827 45 17986680272354428929
21947302 44 13912592892443211166
29004967 10 16558745677098148430
369184 2 18268983194390363872
5084963 1 18130498639830811596
53812653 217 17969228832541420141
8030462 33 17313392179939627492
81228 2 18342172224790792977

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.18
1.69
1.38
0.92
0.19
0.19
-1.98
0.09
-1.71
-0.14
0.4
0.19
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
493.71

> <PUBCHEM_SHAPE_VOLUME>
139.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
